3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide

C25H21F3N4O4S — CID 162359233

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cc3c(cn2)c(-c2cccc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)20-12-21-19(13-29-20)22(15-3-2-4-18(11-15)36-24(27)28)31-32(21)17-7-5-16(26)6-8-17/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyDWGXZPCWIAHZMS-VWLOTQADSA-N
MW530.53 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 162359233) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID162359233
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cc3c(cn2)c(-c2cccc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)20-12-21-19(13-29-20)22(15-3-2-4-18(11-15)36-24(27)28)31-32(21)17-7-5-16(26)6-8-17/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyDWGXZPCWIAHZMS-VWLOTQADSA-N
XLogP4.14
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide (CID 162359233) is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cc3c(cn2)c(-c2cccc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is DWGXZPCWIAHZMS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)20-12-21-19(13-29-20)22(15-3-2-4-18(11-15)36-24(27)28)31-32(21)17-7-5-16(26)6-8-17/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 162359233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).